3-ethyl-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 721343
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H28N4O/c1-3-17(22)7-4-10-21(12-17)16-11-15(19-13(2)20-16)14-5-8-18-9-6-14/h11,14,18,22H,3-10,12H2,1-2H3
• InChIKey: HBDZPWYCWFBTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 3-ethyl-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.402971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4436909
• LogD (pH = 7.4): -0.5050171
• Log P: 1.992448
• 摩尔折射率: 89.7776 cm^3
• 极化性: 34.145718 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.28
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3